5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one

• ChemBase ID: 305640
• Molecular Formular: C17H14O7
• Molecular Mass: 330.28886
• Monoisotopic Mass: 330.07395279
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)OC)c1cc(c(cc1)OC)O)O)O
• Canonical SMILES: COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O
• InChI: InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
• InChIKey: ZSPZNFOLWQEVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one
• IUPAC Traditional name: quercetin 3,4'-dimethyl ether
• Synonyms: Quercetin 3,4'-dimethyl ether; 5,7-Dihydroxy-2-(3-hydroxy-4-Methoxyphenyl)-3-Methoxy-4H-chroMen-4-one

Database IDs

• CAS Number: 33429-83-3

CALCULATED PROPERTIES

• Acid pKa: 6.3805847
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.3615649
• LogD (pH = 7.4): 1.2912447
• Log P: 2.415021
• Molar Refractivity: 86.0957 cm^3
• Polarizability: 32.20796 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98%